2,4,5,7-tetranitro-9-(propan-2-ylidene)-9H-fluorene

• ChemBase ID: 79702
• Molecular Formular: C16H10N4O8
• Molecular Mass: 386.2726
• Monoisotopic Mass: 386.0498633
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C)C)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C16H10N4O8/c1-7(2)14-10-3-8(17(21)22)5-12(19(25)26)15(10)16-11(14)4-9(18(23)24)6-13(16)20(27)28/h3-6H,1-2H3
• InChIKey: KXQDQIMSDFPROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5,7-tetranitro-9-(propan-2-ylidene)-9H-fluorene
• IUPAC Traditional name: 2,4,5,7-tetranitro-9-(propan-2-ylidene)fluorene
• Synonyms: 9-(1-methylethylidene)-2,4,5,7-tetranitro-9H-fluorene

Database IDs

• MDL Number: MFCD00275781
• PubChem SID: 162044465
• PubChem CID: 2775338

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.207059
• LogD (pH = 7.4): 4.207059
• Log P: 4.207059
• Molar Refractivity: 107.6295 cm^3
• Polarizability: 35.38158 Å^3
• Polar Surface Area: 183.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true